PRALSETINIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 1WPE73O1WV

Structure

InChI Key GBLBJPZSROAGMF-RWYJCYHVSA-N
Smiles CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChI
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32FN9O2
Molecular Weight 533.61
AlogP 4.2
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 135.53
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Bioactivity

Mechanism of Action Action Reference
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET inhibitor INHIBITOR FDA
Protein: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
Description: Proto-oncogene tyrosine-protein kinase receptor Ret
Organism : Homo sapiens
P07949 ENSG00000165731
Protein: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
Description: Proto-oncogene tyrosine-protein kinase receptor Ret
Organism : Homo sapiens
P07949 ENSG00000165731
Protein: Tyrosine-protein kinase receptor RET
Description: Proto-oncogene tyrosine-protein kinase receptor Ret
Organism : Homo sapiens
P07949 ENSG00000165731
Protein: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
Description: Kinesin-1 heavy chain
Organism : Homo sapiens
P33176 ENSG00000170759
Protein: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
Description: Coiled-coil domain-containing protein 6
Organism : Homo sapiens
Q16204 ENSG00000108091
Assay Description Organism Bioactivity Reference
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 11.3 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.29 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.29 %
Inhibition of RET wild type (unknown origin) Homo sapiens 0.78 nM
Inhibition of RET V804M mutant (unknown origin) Homo sapiens 1.93 nM
Inhibition of RET M918T mutant (unknown origin) Homo sapiens 0.7 nM
Antiproliferative activity against mouse KIF5B-RET BaF3 cells by cell based assay Mus musculus 17.0 nM
Inhibition of JAK2 (unknown origin) Homo sapiens 2.0 nM
Inhibition of FLT3 (unknown origin) Homo sapiens 6.5 nM

Cross References

Resources Reference
ChEMBL CHEMBL4582651
FDA SRS 1WPE73O1WV
Guide to Pharmacology 10033
PubChem 129073603
SureChEMBL SCHEMBL18789229
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